62P
  Mrv0541 02241213152D          

 21 23  0  0  0  0            999 V2000
   -1.9445    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    0.2333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    1.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -0.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    0.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -0.5917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -0.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -0.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070    0.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07187

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(OC2=CC=C(Cl)C=C12)S(=O)(=O)C1=NNC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)

> <INCHI_KEY>
InChIKey=FXFPQPNUMWQRAO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.0452536294538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
323.997155183

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9ClN2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(5-chloro-3-methyl-1-benzofuran-2-sulfonyl)-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.2299239683333334

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
324.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.501600950581913

> <JCHEM_PKA_STRONGEST_BASIC>
-4.691880424641243

> <JCHEM_POLAR_SURFACE_AREA>
88.74000000000001

> <JCHEM_REFRACTIVITY>
76.6648

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(5-chloro-3-methyl-1-benzofuran-2-sulfonyl)-2H-pyridazin-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07187

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE

$$$$